[CP2K-user] [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
Krack Matthias (PSI)
matthias.krack at psi.ch
Mon Jun 13 11:27:25 UTC 2022
Hi Sam
it seems that you try to restart from an OT run with spin polarization (LSD/UKS ON) using an input in which LSD/UKS is set OFF or not set (the default is OFF), but it is not possible to change the spin-polarization on restart.
The OT run should have written the last converged (spin-polarized) wavefunction to the wfn restart file.
And right, PERIODIC_EFIELD is only implement for OT.
HTH
Matthias
From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Sam Broderick <waveman68 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 13 June 2022 at 12:24
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
The output from the production one (the global run is large show I include the end here:
MD| ***************************************************************************
MD| Step number 5104
MD| Time [fs] 2552.000000
MD| Conserved quantity [hartree] -0.262582505304E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.061410 33.822750
MD| Energy drift per atom [K] 0.374503646625E+03 0.205283418423E+03
MD| Potential energy [hartree] -0.262589862674E+04 -0.262592631376E+04
MD| Kinetic energy [hartree] 0.137757326096E+00 0.119719069562E+00
MD| Temperature [K] 376.625724 327.309498
MD| ***************************************************************************
Spin 1
Number of electrons: 435
Number of occupied orbitals: 435
Number of molecular orbitals: 435
Spin 2
Number of electrons: 434
Number of occupied orbitals: 434
Number of molecular orbitals: 434
Number of orbital functions: 1975
Number of independent orbital functions: 1975
Extrapolation method: PS Nth order
Extrapolation order: 2
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
ortho_irac : CHOL irac_degree : 4
max_irac : 50 eps_irac : 0.10000E-09
eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04
on_the_fly_loc : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 1.6 0.00000775 -2625.8983262879 -2.63E+03
2 OT DIIS 0.80E-01 1.7 0.00000405 -2625.8983310938 -4.81E-06
3 OT DIIS 0.80E-01 1.7 0.00000353 -2625.8983328495 -1.76E-06
4 OT DIIS 0.80E-01 1.7 0.00000334 -2625.8983350122 -2.16E-06
5 OT DIIS 0.80E-01 1.8 0.00000315 -2625.8983386726 -3.66E-06
6 OT DIIS 0.80E-01 1.7 0.00000296 -2625.8983443709 -5.70E-06
7 OT DIIS 0.80E-01 1.7 0.00000269 -2625.8983545672 -1.02E-05
8 OT DIIS 0.80E-01 1.7 0.00000249 -2625.8983637011 -9.13E-06
9 OT DIIS 0.80E-01 1.7 0.00000233 -2625.8983715220 -7.82E-06
10 OT DIIS 0.80E-01 1.7 0.00000220 -2625.8983782333 -6.71E-06
11 OT DIIS 0.80E-01 1.8 0.00000210 -2625.8983844367 -6.20E-06
12 OT DIIS 0.80E-01 1.7 0.00000203 -2625.8983895822 -5.15E-06
13 OT DIIS 0.80E-01 1.7 0.00000197 -2625.8983941766 -4.59E-06
14 OT DIIS 0.80E-01 1.7 0.00000191 -2625.8983986569 -4.48E-06
15 OT DIIS 0.80E-01 1.7 0.00000185 -2625.8984037404 -5.08E-06
16 OT DIIS 0.80E-01 1.7 0.00000178 -2625.8984097126 -5.97E-06
17 OT DIIS 0.80E-01 1.7 0.00000166 -2625.8984185968 -8.88E-06
18 OT DIIS 0.80E-01 1.6 0.00000154 -2625.8984272390 -8.64E-06
19 OT DIIS 0.80E-01 1.7 0.00000142 -2625.8984357725 -8.53E-06
20 OT DIIS 0.80E-01 1.7 0.00000130 -2625.8984426842 -6.91E-06
21 OT DIIS 0.80E-01 1.7 0.00000121 -2625.8984475524 -4.87E-06
22 OT DIIS 0.80E-01 1.7 0.00000113 -2625.8984512475 -3.70E-06
23 OT DIIS 0.80E-01 1.7 0.00000106 -2625.8984545255 -3.28E-06
24 OT DIIS 0.80E-01 1.7 0.00000099 -2625.8984573944 -2.87E-06
*** SCF run terminated - exceeded requested execution time: 86340.000 seconds.
*** Execution time now: 86340.037 seconds.
*** SCF run converged in 24 steps ***
Electronic density on regular grids: -869.0000000000 0.0000000000
Core density on regular grids: 868.9999999985 -0.0000000015
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000146582976
Self energy of the core charge distribution: -4570.41375350254566
Core Hamiltonian energy: 1458.28031159567945
Hartree energy: 899.55026105138484
Exchange-correlation energy: -412.42098926839282
Dispersion energy: -0.89428873636523
Total energy: -2625.89845739440943
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -2625.8984573944
outer SCF loop converged in 1 iterations or 24 steps
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2625.898460009454993
*** MD run terminated - exceeded requested execution time: 86340.000 seconds.
*** Execution time now: 86343.048 seconds.
On Monday, June 13, 2022 at 12:19:20 PM UTC+2 Sam Broderick wrote:
An additional question: after a global run, where the last step did not converge within the WALLTIME I set in the input:
*** SCF run terminated - exceeded requested execution time: 86340.000 seconds.
*** Execution time now: 86340.037 seconds.
What is stored in the restart data? The last converged MD step or the one that did not converge? Could this be why I get this error when I try to start a production run form this? Sorry for the newbie questions.
READ RESTART : WARNING : nspin is not equal
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Reducing nspin is not possible. *
* | *
* O/| *
* /| | *
* / \ qs_mo_io.F:708 *
*******************************************************************************
===== Routine Calling Stack =====
8 read_mo_set_from_restart
7 calculate_first_density_matrix
6 scf_env_initial_rho_setup
5 init_scf_run
4 qs_energies
3 qs_forces
2 qs_mol_dyn_low
1 CP2K
On Monday, June 13, 2022 at 11:42:26 AM UTC+2 Sam Broderick wrote:
Dear cp2k aficionados,
It seems to me that I have run into a strong limitation of cp2k, but I am not know enough to anything close to sure. My goal: determine spectroscopic response of an organic molecule near a metal nano-particle.
On the one hand, &DIAGONALIZATION is strongly recommended for metals. On the other hand, TRAVIS requires &PERIODIC_EFIELD to determine the polarizability, but this means &OT. I am having severe difficulties with the production run with a thermostat.
Is cp2k the right tool or am I just not doing it right (e.g., something better than DZVP-MOLOPT-SR-GTH and GTH-PBE-q)
Would you please have a look at my .inp and provide me with some tips? My boss is quite dissatisfied with node hour usage while I try to figure this out.
Many, many thanks
Sam
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